N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide

C18H15F3N2OS2 — CID 7965065

IUPACN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESN#Cc1c(NC(=O)CSc2cccc(C(F)(F)F)c2)sc2c1CCCC2
InChIInChI=1S/C18H15F3N2OS2/c19-18(20,21)11-4-3-5-12(8-11)25-10-16(24)23-17-14(9-22)13-6-1-2-7-15(13)26-17/h3-5,8H,1-2,6-7,10H2,(H,23,24)
InChIKeyGDBJZUFMAMHSSD-UHFFFAOYSA-N
MW396.46 g/mol
LogP5.25
Rot. Bonds4

About N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide

N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide (PubChem CID 7965065) has the molecular formula C18H15F3N2OS2 and a molecular weight of 396.46 g/mol. Its IUPAC name is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide.

Molecular Properties

Compound NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
PubChem CID7965065
Molecular FormulaC18H15F3N2OS2
Molecular Weight396.46 g/mol
Exact Mass396.06
IUPAC NameN-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide
SMILESN#Cc1c(NC(=O)CSc2cccc(C(F)(F)F)c2)sc2c1CCCC2
InChIInChI=1S/C18H15F3N2OS2/c19-18(20,21)11-4-3-5-12(8-11)25-10-16(24)23-17-14(9-22)13-6-1-2-7-15(13)26-17/h3-5,8H,1-2,6-7,10H2,(H,23,24)
InChIKeyGDBJZUFMAMHSSD-UHFFFAOYSA-N
XLogP5.25
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.46
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide with MolForge

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Related Compounds

N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-phenylsulfanylacetamide
CID 2970530
2-(4-bromophenyl)sulfanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 2200903
4-[[3-[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]sulfanylphenyl]carbamoyl]benzene-1,3-dicarboxylic acid
CID 18897987
2-[[3-cyano-4-methyl-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)acetamide
CID 1005159
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 3255202
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3-(3-methylphenyl)sulfanylpropanamide
CID 52772459
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,5-bis(trifluoromethyl)benzoate
CID 16526013
N-(3-cyano-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)-2-[2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetamide
CID 38846303
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-phenylsulfanylacetate
CID 5170451
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[(E)-[2-oxo-2-[3-(trifluoromethyl)anilino]ethylidene]amino]oxyacetamide
CID 6892636
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-pyridin-2-ylsulfanylacetamide
CID 684871
N-(3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-[[3-cyano-6-methyl-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]acetamide
CID 5209208

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide?
The IUPAC name of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide (CID 7965065) is N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide.
What is the SMILES notation for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide?
The canonical SMILES for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide is N#Cc1c(NC(=O)CSc2cccc(C(F)(F)F)c2)sc2c1CCCC2.
What is the InChIKey of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide?
The InChIKey is GDBJZUFMAMHSSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2OS2/c19-18(20,21)11-4-3-5-12(8-11)25-10-16(24)23-17-14(9-22)13-6-1-2-7-15(13)26-17/h3-5,8H,1-2,6-7,10H2,(H,23,24).
What are the key properties of N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide?
N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide has a molecular weight of 396.46 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-[3-(trifluoromethyl)phenyl]sulfanylacetamide is sourced from PubChem (CID 7965065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).